NXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C5 | sing | 1.35Å | 1.36Å | |
| O6 | C5 | doub | 1.22Å | 1.24Å | |
| C5 | N7 | sing | 1.35Å | 1.38Å | |
| N7 | C8 | sing | 1.40Å | 1.42Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N7 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C1 | C2 | N4 | 110.6° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 107.4° | 109.5° |
| C3 | C2 | N4 | 110.4° | 109.5° |
| C3 | C2 | H4 | 107.4° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | N4 | C5 | 121.9° | 120.0° |
| N4 | C2 | H4 | 108.3° | 109.5° |
| C2 | N4 | H8 | 119.1° | 120.0° |
| N4 | C5 | O6 | 123.0° | 120.0° |
| N4 | C5 | N7 | 113.8° | 120.0° |
| C5 | N4 | H8 | 119.1° | 119.9° |
| O6 | C5 | N7 | 123.2° | 120.0° |
| C5 | N7 | C8 | 128.0° | 120.0° |
| C5 | N7 | H12 | 116.0° | 120.0° |
| N7 | C8 | C9 | 122.5° | 120.8° |
| N7 | C8 | C13 | 119.4° | 120.8° |
| C8 | N7 | H12 | 116.0° | 120.0° |
| C8 | C9 | C10 | 119.2° | 119.0° |
| C9 | C8 | C13 | 118.1° | 118.3° |
| C8 | C9 | H13 | 120.4° | 120.5° |
| C9 | C10 | N11 | 122.7° | 120.9° |
| C9 | C10 | H9 | 118.6° | 119.6° |
| C10 | C9 | H13 | 120.4° | 120.5° |
| C8 | C13 | C12 | 119.1° | 119.0° |
| C8 | C13 | H11 | 120.5° | 120.5° |
| C10 | N11 | C12 | 118.2° | 121.9° |
| N11 | C10 | H9 | 118.7° | 119.6° |
| C13 | C12 | N11 | 122.8° | 120.8° |
| C13 | C12 | H10 | 118.6° | 119.6° |
| C12 | C13 | H11 | 120.5° | 120.5° |
| N11 | C12 | H10 | 118.5° | 119.6° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N4 | 124.1° | 120.0° |
| C1 | C2 | C3 | H4 | 118.0° | 120.0° |
| C1 | C2 | N4 | H4 | 117.5° | 120.0° |
| C1 | C2 | N4 | C5 | 108.1° | 85.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C1 | C2 | N4 | H8 | 71.9° | 95.0° |
| C3 | C2 | N4 | H4 | 117.3° | 120.0° |
| C3 | C2 | N4 | C5 | 126.7° | 155.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.1° |
| C3 | C2 | N4 | H8 | 53.3° | 25.0° |
| C2 | N4 | C5 | H8 | 180.0° | 180.0° |
| C2 | N4 | C5 | O6 | 20.4° | 0.0° |
| C2 | N4 | C5 | N7 | 159.5° | 180.0° |
| N4 | C2 | C1 | H1 | 56.0° | 60.0° |
| N4 | C2 | C1 | H2 | 63.9° | 180.0° |
| N4 | C2 | C1 | H3 | 176.0° | 60.0° |
| N4 | C2 | C3 | H5 | 55.9° | 60.0° |
| N4 | C2 | C3 | H6 | 175.9° | 60.0° |
| N4 | C2 | C3 | H7 | 64.1° | 180.0° |
| N4 | C5 | O6 | N7 | 179.9° | 180.0° |
| N4 | C5 | N7 | C8 | 137.4° | 175.3° |
| C5 | N4 | C2 | H4 | 9.4° | 35.0° |
| N4 | C5 | N7 | H12 | 42.6° | 4.7° |
| O6 | C5 | N7 | C8 | 42.7° | 4.7° |
| O6 | C5 | N4 | H8 | 159.6° | 180.0° |
| O6 | C5 | N7 | H12 | 137.3° | 175.3° |
| C5 | N7 | C8 | H12 | 180.0° | 180.0° |
| C5 | N7 | C8 | C9 | 24.1° | 35.2° |
| C5 | N7 | C8 | C13 | 156.0° | 145.1° |
| N7 | C5 | N4 | H8 | 20.5° | 0.0° |
| N7 | C8 | C9 | C13 | 180.0° | 179.7° |
| N7 | C8 | C9 | C10 | 179.9° | 179.7° |
| N7 | C8 | C13 | C12 | 179.9° | 180.0° |
| N7 | C8 | C13 | H11 | 0.1° | 0.0° |
| N7 | C8 | C9 | H13 | 0.0° | 0.3° |
| C8 | C9 | C10 | H13 | 180.0° | 179.9° |
| C8 | C9 | C10 | N11 | 0.1° | 0.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.3° |
| C8 | C9 | C10 | H9 | 179.9° | 179.7° |
| C9 | C8 | C13 | H11 | 179.9° | 179.7° |
| C9 | C8 | N7 | H12 | 155.9° | 144.8° |
| C10 | C9 | C8 | C13 | 0.1° | 0.0° |
| C9 | C10 | N11 | H9 | 180.0° | 179.7° |
| C9 | C10 | N11 | C12 | 0.1° | 0.4° |
| C8 | C13 | C12 | H11 | 180.0° | 179.9° |
| C8 | C13 | C12 | N11 | 0.1° | 0.6° |
| C8 | C13 | C12 | H10 | 179.9° | 180.0° |
| C13 | C8 | N7 | H12 | 24.0° | 34.9° |
| C13 | C8 | C9 | H13 | 179.9° | 179.9° |
| C10 | N11 | C12 | C13 | 0.1° | 0.6° |
| C10 | N11 | C12 | H10 | 179.9° | 180.0° |
| N11 | C10 | C9 | H13 | 179.9° | 180.0° |
| C13 | C12 | N11 | H10 | 180.0° | 179.4° |
| C12 | N11 | C10 | H9 | 179.9° | 180.0° |
| N11 | C12 | C13 | H11 | 179.9° | 179.4° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 62.0° | 180.0° |
| H2 | C1 | C2 | H4 | 178.1° | 60.0° |
| H3 | C1 | C2 | H4 | 58.1° | 60.0° |
| H4 | C2 | C3 | H5 | 62.0° | 180.0° |
| H4 | C2 | C3 | H6 | 58.1° | 60.1° |
| H4 | C2 | C3 | H7 | 178.0° | 60.0° |
| H4 | C2 | N4 | H8 | 170.6° | 145.0° |
| H5 | C3 | H6 | H7 | 120.0° | 119.9° |
| H9 | C10 | C9 | H13 | 0.1° | 0.4° |
| H10 | C12 | C13 | H11 | 0.1° | 0.0° |
